17,113 research outputs found
Structures and Electromagnetic Properties of New Metal-Ordered Manganites; RBaMn_{2}O_{6} (R = Y and Rare Earth Elements)
New metal-ordered manganites RBaMn_{2}O_{6} have been synthesized and
investigated in the structures and electromagnetic properties. RBaMn_{2}O_{6}
can be classified into three groups from the structural and electromagnetic
properties. The first group (R = La, Pr and Nd) has a metallic ferromagnetic
transition, followed by an A-type antiferromagnetic transition in
PrBaMn_{2}O_{6}. The second group (R = Sm, Eu and Gd) exhibits a charge-order
transition, followed by an antiferromagnetic long range ordering. The third
group (R = Tb, Dy and Ho) shows successive three phase transitions, the
structural, charge/orbital-order and magnetic transitions, as observed in
YBaMn_{2}O_{6}. Comparing to the metal-disordered manganites
(R^{3+}_{0.5}A^{2+}_{0.5})MnO_{3}, two remarkable features can be recognized in
RBaMn_{2}O_{6}; (1) relatively high charge-order transition temperature and (2)
the presence of structural transition above the charge-order temperature in the
third group. We propose a possible orbital ordering at the structural
transition, that is a possible freezing of the orbital, charge and spin degrees
of freedom at the independent temperatures in the third group. These features
are closely related to the peculiar structure that the MnO_{2} square-lattice
is sandwiched by the rock-salt layers of two kinds, RO and BaO with extremely
different lattice-sizes.Comment: 5 pages, 4 figures, submitted to J. Phys. Soc. Jp
Charge ordering in theta-(BEDT-TTF)_2 X materials
We investigate theoretically charge ordered states on the anisotropic
triangular lattice characteristic of the theta-(BEDT-TTF)_2 X materials. Using
exact diagonalization studies, we establish that the charge order (CO) pattern
corresponds to a ``horizontal'' stripe structure, with ...1100... CO along the
two directions with larger electron hopping (p-directions), and ...1010... CO
along the third direction (c-direction). The CO is accompanied by co-operative
bond dimerizations along all three directions in the highest spin state. In the
lowest spin state bonds along the p-directions are tetramerized. Our theory
explains the occurence of a charge-induced high temperature transition as well
as a spin gap transition at lower temperature.Comment: 4 pages, 4 eps figures, uses jpsj2.cl
First-Principles Study of Electronic Structure in -(BEDT-TTF)I at Ambient Pressure and with Uniaxial Strain
Within the framework of the density functional theory, we calculate the
electronic structure of -(BEDT-TTF)I at 8K and room temperature
at ambient pressure and with uniaxial strain along the - and -axes. We
confirm the existence of anisotropic Dirac cone dispersion near the chemical
potential. We also extract the orthogonal tight-binding parameters to analyze
physical properties. An investigation of the electronic structure near the
chemical potential clarifies that effects of uniaxial strain along the a-axis
is different from that along the b-axis. The carrier densities show
dependence at low temperatures, which may explain the experimental findings not
only qualitatively but also quantitatively.Comment: 10 pages, 7 figure
Steric Hindrance as a Mechanistic Probe for Olefin Reactivity:  Variability of the Hydrogenic Canopy over the Isomeric Adamantylideneadamantane/Sesquihomoadamantene Pair (A Combined Experimental and Theoretical Study)
Access to each CC face of adamantylideneadamantane (AA) and sesquihomoadamantene (SA) is hindered by the hydrogenic canopy consisting of four β-hydrogens; otherwise, these olefins have quite normal environments. X-ray crystallography and density functional (DFT) calculations show a 0.5 Å larger annular opening in the protective cover of AA than that in SA. This contributes to the remarkable differences in reactivity toward various reagents, not only by limiting access to the olefin site in SA but also by inhibiting reactions which force these hydrogens closer together. Thus, AA is subject to typical olefin-addition reactions with bromine, sulfuryl chloride, m-chloroperbenzoic acid, dioxygen, and so forth, albeit sometimes at attenuated rates. On the other hand, SA is singularly unreactive under identical reaction conditions, except for the notable exceptions that include Brønsted (protonic) acids, a nitrosonium cation, and dichlorine. The exceptions are characterized as three sterically limited (electrophilic) reagents whose unique reactivity patterns are shown to be strongly influenced by steric access to the CC center. As such, the different degrees of steric encumbrance in the isomeric donors AA and SA shed considerable light on the diverse nature of olefinic reactions. In particular, they evoke mechanistic features in electrophilic addition versus electron transfer, which are otherwise not readily discernible with other less hindered olefinic donors. Transient structures of the olefinic-reaction intermediates such as the protonated carbocations AA−H+ and SA−H+ as well as the cation radicals AA•+ and SA•+ are probed by the combination of X-ray crystallographic analyses and density functional theoretical computations
Anomalous infrared spectra of hybridized phonons in type-I clathrate BaGaGe
The optical conductivity spectra of the rattling phonons in the clathrate
BaGaGe are investigated in detail by use of the terahertz
time-domain spectroscopy. The experiment has revealed that the lowest-lying
vibrational mode of a Ba(2) ion consists of a sharp Lorentzian peak at
1.2 THz superimposed on a broad tail weighted in the lower frequency regime
around 1.0 THz. With decreasing temperature, an unexpected linewidth broadening
of the phonon peak is observed, together with monotonic softening of the phonon
peak and the enhancement of the tail structure. These observed anomalies are
discussed in terms of impurity scattering effects on the hybridized phonon
system of rattling and acoustic phonons.Comment: Submitted to JPS
Charge Order with Structural Distortion in Organic Conductors: Comparison between \theta-(ET)2RbZn(SCN)4 and \alpha-(ET)2I3
Charge ordering with structural distortion in quasi-two-dimensional organic
conductors \theta-(ET)2RbZn(SCN)4 (ET=BEDT-TTF) and \alpha-(ET)2I3 is
investigated theoretically. By using the Hartree-Fock approximation for an
extended Hubbard model which includes both on-site and intersite Coulomb
interactions together with Peierls-type electron-lattice couplings, we examine
the role of lattice degrees of freedom on charge order. It is found that the
experimentally observed, horizontal charge order is stabilized by lattice
distortion in both compounds. In particular, the lattice effect is crucial to
the realization of the charge order in \theta-(ET)2RbZn(SCN)4, while the
peculiar band structure whose symmetry is lower than that of
\theta-(ET)2RbZn(SCN)4 in the metallic phase is also an important factor in
\alpha-(ET)2I3 together with the lattice distortion. For \alpha-(ET)2I3, we
obtain a phase transition from a charge-disproportionated metallic phase to the
horizontal charge order with lattice modulations, which is consistent with the
latest X-ray experimental result.Comment: 10 pages, 13 figures, to appear in J. Phys. Soc. Jpn. Vol. 77 (2008)
No.
Beam loading in the nonlinear regime of plasma-based acceleration
A theory that describes how to load negative charge into a nonlinear,
three-dimensional plasma wakefield is presented. In this regime, a laser or an
electron beam blows out the plasma electrons and creates a nearly spherical ion
channel, which is modified by the presence of the beam load. Analytical
solutions for the fields and the shape of the ion channel are derived. It is
shown that very high beam-loading efficiency can be achieved, while the energy
spread of the bunch is conserved. The theoretical results are verified with the
Particle-In-Cell code OSIRIS.Comment: 5 pages, 2 figures, to appear in Physical Review Letter
Structural properties and thermoelectric performance of the double-filled skutterudite (Sm,Gd)y(FexNi1-x)4Sb12
The structural and thermoelectric properties of the filled skutterudite (Sm,Gd)y(FexNi1-x)4 Sb12 were investigated and critically compared to the ones in the Sm-containing system with the aim of unravelling the effect of double filling on filling fraction and thermal conductivity. Several samples (x = 0.50-0.90 and y = 0.15-0.48) were prepared by melting-sintering, and two of them were densified by spark plasma sintering in order to study their thermoelectric features. The crystallographic study enables the recognition of the role of the filler size in ruling the filling fraction and the compositional location of the p/n crossover: It has been found that the former lowers and the latter moves toward lower x values with the reduction of the filler ionic size, as a consequence of the progressively weaker interaction of the filler with the Sb12 cavity. The analysis of thermoelectric properties indicates that, despite the Sm3+/Gd3+ small mass difference, the contemporary presence of these ions in the 2a site significantly affects the thermal conductivity of both p- and n-compositions. This occurs by reducing its value with respect to the Sm-filled compound at each temperature considered, and making the overall thermoelectric performance of the system comparable to several multi-filled (Fe, Ni)-based skutterudites described in the literature
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